4-Benzyloxy-3-methoxy-benzonitrile
Basic information
- CAS
52805-34-2- Standard SMILES
COc1cc(C#N)ccc1OCc1ccccc1- InChIKey
RUEQNYRXPSUQBC-UHFFFAOYSA-N- Molecular formula
- C15H13NO2
- Average molar mass
- 239.27 g/mol
- Monoisotopic mass
- 239.09462866
Names & identifiers
- Preferred name
- 4-Benzyloxy-3-methoxy-benzonitrile
- IUPAC
- 3-methoxy-4-phenylmethoxybenzonitrile
- English name
- 4-BENZYLOXY-3-METHOXY-BENZONITRILE
- Molecular formula
- C15H13NO2
- Molecular weight
- 239.27
Names & synonyms
4-(benzyloxy)-3-methoxybenzonitrile52805-34-24-Benzyloxy-3-methoxy-benzonitrile3-methoxy-4-phenylmethoxybenzonitrileMFCD011230314-BENZYLOXY-3-METHOXYBENZONITRILE3-Methoxy-4-(phenylmethoxy)benzonitrile3-methoxy-4-(phenylmethoxy)benzenecarbonitrileOprea1_129429Oprea1_688531SCHEMBL34900423-methoxy-4-benzyloxybenzonitrile
Show more names
AKOS B004385Benzonitrile, 3-methoxy-4-(phenylmethoxy)-
DTXSID50355198RUEQNYRXPSUQBC-UHFFFAOYSA-NSBB019901STK348823AKOS0001687004-Benzyloxy-3-methoxybenzonitrile, 97%NCGC00336246-013-Methoxy-4-(phenylmethoxy)-benzonitrile
Database identifiers
- CAS
52805-34-2- PubChem CID
- 793771
- DTXSID
DTXSID50355198- Nikkaji
- J972.121E
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 42.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 290
Physicochemical properties
- Melting point
- 90 °C · 90 °C(Solv: ethanol (64-17-5); water (7732-18-5))
- Boiling point
- 386.4 · 386.4±32.0 °C(Predicted)
- Density
- 1.16 · 1.16±0.1 g/cm3(Predicted)
- HS Code
- 2926907090 · 2926907090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2926907090
Chemistry & industry
Upstream & downstream products
Downstream products
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Related reactions
11 records
Compound notes
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